Geometry & MOs

Info

ID:

338245

PubChem CID:

127258937

Reduced:

O10C37H56 (1)

Stoich.:

A10B37C56 (1)

Weight, g/mol:

454.066674

ΔHf, kcal/mol:

-481.23

Dipole, Da:

8.13

IP(EA), eV:

 -9.31(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R,5R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol;chloride

Drug info:

PubChemData

Smile

C[C@]12CC[C@H]([C@](C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O

DOS

IR

Vibrations